CID 39385

Triadimefon

Structural Information

Molecular Formula
C14H16ClN3O2
SMILES
CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
InChIKey
WURBVZBTWMNKQT-UHFFFAOYSA-N
Compound name
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

348
References

66570
Patents

293.0931 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10038 166.0
[M+Na]+ 316.08232 174.1
[M-H]- 292.08582 168.9
[M+NH4]+ 311.12692 179.8
[M+K]+ 332.05626 170.3
[M+H-H2O]+ 276.09036 157.3
[M+HCOO]- 338.09130 179.5
[M+CH3COO]- 352.10695 199.4
[M+Na-2H]- 314.06777 168.8
[M]+ 293.09255 170.0
[M]- 293.09365 170.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.